CID 157086640

C142H106Ir3N12O2Pt-2 — CID 157086640

About CID 157086640

CID 157086640 (PubChem CID 157086640) has the molecular formula C142H106Ir3N12O2Pt-2 and a molecular weight of 2784.22 g/mol.

Molecular Properties

• Compound Name: CID 157086640
• PubChem CID: 157086640
• Molecular Formula: C142H106Ir3N12O2Pt-2
• Molecular Weight: 2784.22 g/mol
• Exact Mass: 2784.71
• IUPAC Name: —
• SMILES: CC1(C)c2cc3c([c-]c2-c2ncccc21)-c1ncccc1C3(C)C.CC1(C)c2ccc[c-]c2-c2nc3c(cc21)C(C)(C)c1ccc[c-]c1-3.Oc1ccccc1/C=N/CCCCCC/N=C/c1ccccc1O.[Ir+3].[Ir+3].[Ir].[Pt].[c-]1c2c(ccc3cccnc32)cc2ccc3cccnc3c12.[c-]1cccc2ccc3cc4ccc5ccc[c-]c5c4nc3c12.[c-]1ccccc1-c1ccc2ccc3ccc[c-]c3c2n1.c1ccc(-c2ccc3ccc4cccnc4c3n2)nc1
• InChI: InChI=1S/C23H19N.C22H19N2.C21H11N.C20H24N2O2.C20H11N2.C19H11N.C17H11N3.3Ir.Pt/c1-22(2)16-11-7-5-9-14(16)20-18(22)13-19-21(24-20)15-10-6-8-12-17(15)23(19,3)4;1-21(2)15-7-5-9-23-19(15)13-11-14-18(12-17(13)21)22(3,4)16-8-6-10-24-20(14)16;1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)22-20(16)18;23-19-11-5-3-9-17(19)15-21-13-7-1-2-8-14-22-16-18-10-4-6-12-20(18)24;1-3-13-5-7-15-11-16-8-6-14-4-2-10-22-20(14)18(16)12-17(15)19(13)21-9-1;1-2-7-15(8-3-1)18-13-12-16-11-10-14-6-4-5-9-17(14)19(16)20-18;1-2-10-18-14(5-1)15-9-8-13-7-6-12-4-3-11-19-16(12)17(13)20-15;;;;/h5-8,11-13H,1-4H3;5-10,12H,1-4H3;1-6,9-13H;3-6,9-12,15-16,23-24H,1-2,7-8,13-14H2;1-11H;1-7,10-13H;1-11H;;;;/q-2;-1;-2;;-1;-2;;;2*+3;/b;;;21-15+,22-16+
• InChIKey: IXMKJHURVNFMSQ-AXRSPSHESA-N
• XLogP: 33.05
• TPSA: 194.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2784.22
LogP ≤ 5	33.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157086640?

The IUPAC name of CID 157086640 (CID 157086640) is not available.

What is the SMILES notation for CID 157086640?

The canonical SMILES for CID 157086640 is CC1(C)c2cc3c([c-]c2-c2ncccc21)-c1ncccc1C3(C)C.CC1(C)c2ccc[c-]c2-c2nc3c(cc21)C(C)(C)c1ccc[c-]c1-3.Oc1ccccc1/C=N/CCCCCC/N=C/c1ccccc1O.[Ir+3].[Ir+3].[Ir].[Pt].[c-]1c2c(ccc3cccnc32)cc2ccc3cccnc3c12.[c-]1cccc2ccc3cc4ccc5ccc[c-]c5c4nc3c12.[c-]1ccccc1-c1ccc2ccc3ccc[c-]c3c2n1.c1ccc(-c2ccc3ccc4cccnc4c3n2)nc1.

What is the InChIKey of CID 157086640?

The InChIKey is IXMKJHURVNFMSQ-AXRSPSHESA-N. The full InChI is InChI=1S/C23H19N.C22H19N2.C21H11N.C20H24N2O2.C20H11N2.C19H11N.C17H11N3.3Ir.Pt/c1-22(2)16-11-7-5-9-14(16)20-18(22)13-19-21(24-20)15-10-6-8-12-17(15)23(19,3)4;1-21(2)15-7-5-9-23-19(15)13-11-14-18(12-17(13)21)22(3,4)16-8-6-10-24-20(14)16;1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)22-20(16)18;23-19-11-5-3-9-17(19)15-21-13-7-1-2-8-14-22-16-18-10-4-6-12-20(18)24;1-3-13-5-7-15-11-16-8-6-14-4-2-10-22-20(14)18(16)12-17(15)19(13)21-9-1;1-2-7-15(8-3-1)18-13-12-16-11-10-14-6-4-5-9-17(14)19(16)20-18;1-2-10-18-14(5-1)15-9-8-13-7-6-12-4-3-11-19-16(12)17(13)20-15;;;;/h5-8,11-13H,1-4H3;5-10,12H,1-4H3;1-6,9-13H;3-6,9-12,15-16,23-24H,1-2,7-8,13-14H2;1-11H;1-7,10-13H;1-11H;;;;/q-2;-1;-2;;-1;-2;;;2*+3;/b;;;21-15+,22-16+;;;;;;;.

What are the key properties of CID 157086640?

CID 157086640 has a molecular weight of 2784.22 g/mol, XLogP of 33.05, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157086640 is sourced from PubChem (CID 157086640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).